6-(1-methyl-1H-pyrazol-4-yl)-2-(3-((5-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl)amino)benzyl)pyridazin-3(2H)-one

ID: ALA3759079

Chembl Id: CHEMBL3759079

PubChem CID: 127025843

Max Phase: Preclinical

Molecular Formula: C23H21N9O

Molecular Weight: 439.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1

Standard InChI:  InChI=1S/C23H21N9O/c1-30-14-18(11-26-30)17-9-24-23(25-10-17)28-20-5-3-4-16(8-20)13-32-22(33)7-6-21(29-32)19-12-27-31(2)15-19/h3-12,14-15H,13H2,1-2H3,(H,24,25,28)

Standard InChI Key:  YFPYQMFBXQUNHH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3759079

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 439.48

Molecular Weight (Monoisotopic): 439.1869

AlogP: 2.63

#Rotatable Bonds: 6

Polar Surface Area: 108.34

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.13

CX Basic pKa: 2.03

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.99

References

1. Liu Y, Jin S, Peng X, Lu D, Zeng L, Sun Y, Ai J, Geng M, Hu Y..  (2016)  Pyridazinone derivatives displaying highly potent and selective inhibitory activities against c-Met tyrosine kinase.,  108  [PMID:26698536] [10.1016/j.ejmech.2015.11.042]

Source

Source(1):

• Scientific Literature